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D-Alpha-Tocopherylquinone

CAT: 1299-RM-T150301-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T150301-03Size:50 mg
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CAS Number
7559-04-8
Synonyms
2- ((3R,7R,11R) -3-hydroxy-3,7,11,15-tetramethylhexadecyl) -3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Molecular Formula
C29H50O3
Molecular Weight
446.71
Target Alternative Name
Tocopherylquinone
Product Name Synonym
2- ((3R,7R,11R) -3-hydroxy-3,7,11,15-tetramethylhexadecyl) -3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

Chemical Information

Tocopherol quinone

alpha-tocopherylquinone has been reported in Pourthiaea arguta, Garcinia multiflora, and other organisms with data available.

CAS Number7559-04-8
PubChem CID2734086
IUPAC Name2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Molecular FormulaC29H50O3
Molecular Weight446.7
XLogP8.8
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Heavy Atom Count32
Formal Charge0
Complexity697
SMILES
CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C
InChI
InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKey
LTVDFSLWFKLJDQ-IEOSBIPESA-N
Chemical Structure
2D Structure
2D structure of Tocopherol quinone
CAS: 7559-04-8
CID: 2734086
Formula: C29H50O3
MW: 446.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.7
XLogP38.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Exact Mass446.37599545
Monoisotopic Mass446.37599545
Topological Polar Surface Area54.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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